1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol

C25H29NO — CID 135071668

IUPAC1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol
SMILESCCCCC#CC(c1ccccc1)C(O)c1cc2cc(C)ccc2n1CC
InChIInChI=1S/C25H29NO/c1-4-6-7-11-14-22(20-12-9-8-10-13-20)25(27)24-18-21-17-19(3)15-16-23(21)26(24)5-2/h8-10,12-13,15-18,22,25,27H,4-7H2,1-3H3
InChIKeyGBNWEHPVSLVOIU-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.98
Rot. Bonds6

About 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol

1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol (PubChem CID 135071668) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol.

Molecular Properties

Compound Name1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol
PubChem CID135071668
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol
SMILESCCCCC#CC(c1ccccc1)C(O)c1cc2cc(C)ccc2n1CC
InChIInChI=1S/C25H29NO/c1-4-6-7-11-14-22(20-12-9-8-10-13-20)25(27)24-18-21-17-19(3)15-16-23(21)26(24)5-2/h8-10,12-13,15-18,22,25,27H,4-7H2,1-3H3
InChIKeyGBNWEHPVSLVOIU-UHFFFAOYSA-N
XLogP5.98
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol?
The IUPAC name of 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol (CID 135071668) is 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol.
What is the SMILES notation for 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol?
The canonical SMILES for 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol is CCCCC#CC(c1ccccc1)C(O)c1cc2cc(C)ccc2n1CC.
What is the InChIKey of 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol?
The InChIKey is GBNWEHPVSLVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO/c1-4-6-7-11-14-22(20-12-9-8-10-13-20)25(27)24-18-21-17-19(3)15-16-23(21)26(24)5-2/h8-10,12-13,15-18,22,25,27H,4-7H2,1-3H3.
What are the key properties of 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol?
1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol has a molecular weight of 359.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylindol-2-yl)-2-phenyloct-3-yn-1-ol is sourced from PubChem (CID 135071668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).